[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C20H21Cl2NO3 — CID 7209293

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C20H21Cl2NO3/c1-12(2)19(14-7-9-15(21)10-8-14)20(25)26-11-18(24)23-17-6-4-5-16(22)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyVYECKGGDYZDGQK-LJQANCHMSA-N
MW394.30 g/mol
LogP5.22
Rot. Bonds6

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209293) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209293
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C20H21Cl2NO3/c1-12(2)19(14-7-9-15(21)10-8-14)20(25)26-11-18(24)23-17-6-4-5-16(22)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyVYECKGGDYZDGQK-LJQANCHMSA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133350
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209317
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
N'-(3-chloro-2-methylphenyl)-N-(4-chlorophenyl)propanediamide
CID 108955010
2-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-methylbutanamide
CID 3680613
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209293) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is VYECKGGDYZDGQK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-12(2)19(14-7-9-15(21)10-8-14)20(25)26-11-18(24)23-17-6-4-5-16(22)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 394.30 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).